Information card for entry 2300509

Structure parameters

• Formula: C6 H9 N3 O6
• Calculated formula: C6 H9 N3 O6
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1.O.[NH4+]
• Title of publication: Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate
• Authors of publication: Prasad, A. Aditya; Meenakshisundaram, S. P.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 3
• a: 9.0136 ± 0.0012 Å
• b: 21.5 ± 0.003 Å
• c: 4.7005 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 910.9 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes